[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate

C28H45BrO3 — CID 11995428

IUPAC[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@H](CC(C)C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C28H45BrO3/c1-18(2)14-22(20(4)17-32-26(31)27(5,6)7)25(30)15-19(3)23-11-12-24-21(16-29)10-9-13-28(23,24)8/h16,18-19,22-24H,4,9-15,17H2,1-3,5-8H3/b21-16+/t19-,22+,23-,24+,28-/m1/s1
InChIKeyWUPOHBUGHXCBDM-YTNPYRPLSA-N
MW509.57 g/mol
LogP7.88
Rot. Bonds9

About [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate

[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate (PubChem CID 11995428) has the molecular formula C28H45BrO3 and a molecular weight of 509.57 g/mol. Its IUPAC name is [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate
PubChem CID11995428
Molecular FormulaC28H45BrO3
Molecular Weight509.57 g/mol
Exact Mass508.26
IUPAC Name[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@H](CC(C)C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C28H45BrO3/c1-18(2)14-22(20(4)17-32-26(31)27(5,6)7)25(30)15-19(3)23-11-12-24-21(16-29)10-9-13-28(23,24)8/h16,18-19,22-24H,4,9-15,17H2,1-3,5-8H3/b21-16+/t19-,22+,23-,24+,28-/m1/s1
InChIKeyWUPOHBUGHXCBDM-YTNPYRPLSA-N
XLogP7.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate (CID 11995428) is [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate is C=C(COC(=O)C(C)(C)C)[C@H](CC(C)C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.
What is the InChIKey of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate?
The InChIKey is WUPOHBUGHXCBDM-YTNPYRPLSA-N. The full InChI is InChI=1S/C28H45BrO3/c1-18(2)14-22(20(4)17-32-26(31)27(5,6)7)25(30)15-19(3)23-11-12-24-21(16-29)10-9-13-28(23,24)8/h16,18-19,22-24H,4,9-15,17H2,1-3,5-8H3/b21-16+/t19-,22+,23-,24+,28-/m1/s1.
What are the key properties of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate?
[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate has a molecular weight of 509.57 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)-4-oxoheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11995428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).